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ID: ALA4863906
Max Phase: Preclinical
Molecular Formula: C21H22N6O2
Molecular Weight: 390.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCCC4)n3)cc2)ccn1
Standard InChI: InChI=1S/C21H22N6O2/c1-22-20(28)18-14-17(8-10-23-18)29-16-6-4-15(5-7-16)25-21-24-11-9-19(26-21)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,22,28)(H,24,25,26)
Standard InChI Key: RVOSYNQRYXFFEI-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
MDA-MB-231 73002 Activities
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A549 127892 Activities
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Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 49 Activities
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Nuclear factor NF-kappa-B complex 2307 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.45 | Molecular Weight (Monoisotopic): 390.1804 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 5.43 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.42 |
References
| 1. Wang L, Zhang Q, Wang Z, Zhu W, Tan N.. (2021) Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-κB and TAK1 activities: Cheminformatics tools RDKit applied in drug design., 223 [PMID:34153577] [10.1016/j.ejmech.2021.113576] |
Source
Source(1):